N-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine

C19H20N4O4 — CID 3112328

IUPACN-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine
SMILESCc1ccc([N+](=O)[O-])cc1/N=C(/c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C19H20N4O4/c1-14-8-9-17(23(26)27)13-18(14)20-19(21-10-3-2-4-11-21)15-6-5-7-16(12-15)22(24)25/h5-9,12-13H,2-4,10-11H2,1H3/b20-19-
InChIKeyFYEJGKYCXWAROV-VXPUYCOJSA-N
MW368.39 g/mol
LogP4.38
Rot. Bonds4

About N-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine

N-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine (PubChem CID 3112328) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine
PubChem CID3112328
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC NameN-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine
SMILESCc1ccc([N+](=O)[O-])cc1/N=C(/c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C19H20N4O4/c1-14-8-9-17(23(26)27)13-18(14)20-19(21-10-3-2-4-11-21)15-6-5-7-16(12-15)22(24)25/h5-9,12-13H,2-4,10-11H2,1H3/b20-19-
InChIKeyFYEJGKYCXWAROV-VXPUYCOJSA-N
XLogP4.38
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-5-nitrophenyl)guanidine
CID 11528992
ethane;2-(2-methyl-5-nitrophenyl)guanidine
CID 166467852
(4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate
CID 3124576
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
N-(2-methyl-5-nitrophenyl)-1-naphthalen-2-ylethanimine
CID 52920772
3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid
CID 63133702
N-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide
CID 4121047
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
CID 26159248
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine (CID 3112328) is N-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine is Cc1ccc([N+](=O)[O-])cc1/N=C(/c1cccc([N+](=O)[O-])c1)N1CCCCC1.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine?
The InChIKey is FYEJGKYCXWAROV-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-14-8-9-17(23(26)27)13-18(14)20-19(21-10-3-2-4-11-21)15-6-5-7-16(12-15)22(24)25/h5-9,12-13H,2-4,10-11H2,1H3/b20-19-.
What are the key properties of N-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine?
N-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine has a molecular weight of 368.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine is sourced from PubChem (CID 3112328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).